AMBER: re MD simulations of NMR structures: minimized average structure vs. ensemble member

From: <>
Date: Wed, 6 Feb 2008 17:08:19 +1100

Dear Amber users,


            I am very interested to know what the experience in the
community has been regarding MD simulations of NMR structures: are
'minimized average structures' in PDB files better behaved (for example
smaller rmsd's from the experimental structure) than individual ensemble
members in multi-model (ensemble) PDB files (or vice versa)?


Thanks very much.








Vidana C. Epa



Division of Molecular Health & Technologies,

343 Royal Parade,

Parkville, Victoria 3052,



tel: (61) - 3 - 9662 - 7345

fax:(61) - 3 - 9662 - 7347




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Received on Sun Feb 10 2008 - 06:07:02 PST
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